Structure of PDB 4pm1 Chain A Binding Site BS01

Receptor Information
>4pm1 Chain A (length=117) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGL
TTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIA
ALLSPYSYSTTAVVTNP
Ligand information
Ligand IDESZ
InChIInChI=1S/C18H23BrO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
InChIKeyICCJJRSEGGYXMX-ZXXIGWHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Br)O
CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](Br)[C@@H]2O
OpenEye OEToolkits 1.9.2C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)Br)O
CACTVS 3.385C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Br)[CH]2O
ACDLabs 12.01BrC4CC3C2C(c1ccc(O)cc1CC2)CCC3(C)C4O
FormulaC18 H23 Br O2
Name(14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol
ChEMBLCHEMBL1627335
DrugBank
ZINCZINC000005764473
PDB chain4pm1 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pm1 Transthyretin complexes with curcumin and bromo-estradiol: evaluation of solubilizing multicomponent mixtures.
Resolution1.23 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 T119
Binding residue
(residue number reindexed from 1)		K7 L9 A100 T111
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005179 hormone activity
GO:0005515 protein binding
GO:0042802 identical protein binding
GO:0070324 thyroid hormone binding
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0007165 signal transduction
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0035578 azurophil granule lumen
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pm1, PDBe:4pm1, PDBj:4pm1
PDBsum4pm1
PubMed25224922
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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